40396719 -OEChem-04242420363D 57 60 0 0 0 0 0 0 0999 V2000 4.8701 0.7468 0.0379 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6817 3.5104 -0.9872 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2595 -4.0721 0.1085 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7126 0.7947 1.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4077 0.9136 -1.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 1.1717 0.8323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 1.8470 0.2482 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2422 2.9844 -0.0708 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9307 1.2090 -0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 3.2666 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 2.9190 1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 3.2635 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7987 1.6844 1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 2.0103 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1348 2.3382 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 -0.7746 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9362 -1.8961 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 2.4376 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 -2.2510 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 -2.5859 -1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6937 -3.2955 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9097 -3.6305 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7569 -3.9853 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2536 1.0966 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8318 2.2382 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9714 -0.1378 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3485 -0.1229 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2928 -1.3531 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0466 -1.3230 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9909 -2.5534 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3679 -2.5384 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9536 -3.9124 1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6586 4.2823 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5928 3.7736 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3285 2.7734 2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 4.1407 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 3.3645 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 1.5890 2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 0.7809 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0393 1.1301 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 2.1303 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 -0.8898 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 -0.7736 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1601 3.9621 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 -1.7398 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -2.3190 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3501 -3.5750 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9592 -4.1675 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4650 -4.7992 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8322 2.4047 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9096 0.8033 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 -1.3905 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1198 -1.2874 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4451 -3.4908 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4571 -4.8449 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6842 -3.1005 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1584 -3.7229 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 6 15 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 44 1 0 0 0 0 9 18 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 40396719 > 1 > 1 25 7 79 89 77 86 15 36 95 60 61 34 44 32 94 75 91 83 23 84 93 73 17 71 28 33 81 70 76 18 98 49 21 67 38 4 66 11 20 47 52 27 29 82 19 22 100 9 80 6 88 69 24 78 10 46 56 45 13 90 35 48 41 3 42 14 50 99 92 74 54 97 2 53 30 12 5 31 63 43 26 51 58 59 62 55 72 40 57 16 85 64 87 39 96 37 65 68 8 > 41 1 1.33 10 0.06 13 0.36 14 0.36 15 0.57 16 0.25 17 -0.14 18 0.44 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.17 25 -0.11 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.33 30 -0.15 31 0.1 32 0.23 4 -0.65 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.85 8 -0.49 9 -0.57 > 9.2 > 9 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 18 24 25 rings 6 17 19 20 21 22 23 rings 6 26 27 28 29 30 31 rings 6 7 10 11 12 13 14 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 026867AF00000001 > 70.8608 > 45.689 > 10169797 241 17774999090599900220 10209105 3 18335699465143793491 11135609 99 18269832022469154702 117089 54 18410578383362083695 11796584 16 18192701255462764136 11963148 33 18123746719340107567 12342043 65 18412537730600279665 12717326 120 18264761074995365562 12975358 362 9583241720845155703 1361 4 18409449206320893156 13782708 43 18411980278273269973 13947947 140 18271249425958853819 14211702 104 18341892948826483076 14347332 77 18335416898527997421 14556957 393 14707472669381965037 15019793 15 18198053879677169671 15152005 304 17755589587982165243 15230672 131 18118677722002184549 15475509 35 18200873005878482488 15510800 12 18058165021366893172 15530120 55 17604732004965687020 15779827 34 17246696037314435707 17492 89 18410007754049445781 17909252 39 18341049730339504897 19303781 99 18338219489189870430 208703 8 18410285891672933118 21130935 74 18269837687593951281 21307412 95 18265042532116863229 229767 8 18410296925887034667 23424784 1240 18342172276103319896 23559900 14 18338785767706418661 2748736 6 8934994841620223414 2838139 119 10881989180827162568 32027 91 18342448219120611257 3862424 121 18339093626476610638 437795 163 18410013209580584182 439807 62 18409730647159502429 44880168 125 18130776881235524055 4756088 132 18339346565670565951 50009960 94 18192126271263940322 7970288 3 18411415077414120092 9831232 110 18337669819148467733 9980921 52 17629738305929267135 > 637.54 24 6.72 1.31 11.73 3.04 0.24 35.02 0.74 0.58 0.02 -0.85 0.07 3.95 > 1325.016 > 364.8 > 2 5 10 $$$$